Quaternions in molecular modeling

被引：125

作者：

Karney, Charles F. F. ^{[1
]}

机构：

[1] Sarnoff Corp, Princeton, NJ 08543 USA

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2007年 / 25卷 / 05期

关键词：

quaternions; rotations; molecular simulation;

D O I：

10.1016/j.jmgm.2006.04.002

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on Orientational data, in the random sampling of rotations, and in establishing grids in orientation space. These examples show that many of the rotational problems that arise in molecular modeling may be handled simply and efficiently using quaternions. (c) 2006 Elsevier Inc. All rights reserved.

引用

页码：595 / 604

页数：10

共 55 条

[1] GRAND CANONICAL ENSEMBLE MONTE-CARLO FOR A LENNARD-JONES FLUID [J].